GENERAL INFO

Title: 000080354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50719
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 30 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -739.058605029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3391 -1.5795 0.0503 2.0714

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7357 -113.4026 -105.6045 -14.7405 0.4458 0.1695

JOB |

Energies

Energy Value Units
SCF Done: -739.058606213 Eh
Zero-point correction 0.422335 Eh
Thermal correction to Energy 0.444288 Eh
Thermal correction to Enthalpy 0.445232 Eh
Thermal correction to Gibbs Free Energy 0.367444 Eh
Sum of electronic and zero-point Energies -738.636271 Eh
Sum of electronic and thermal Energies -738.614319 Eh
Sum of electronic and thermal Enthalpies -738.613374 Eh
Sum of electronic and thermal Free Energies -738.691162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3374 -1.5817 -0.0183 2.0714

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9586 -113.4596 -105.6008 14.9109 0.1464 -0.0077

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